1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone

C21H22N4O2 — CID 112905111

IUPAC1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-19-7-5-4-6-18(19)24-20-12-13-22-21(25-20)23-17-10-8-16(9-11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyJVYLYCCXKNXZNX-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.95
Rot. Bonds7

About 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112905111) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112905111
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-14(2)27-19-7-5-4-6-18(19)24-20-12-13-22-21(25-20)23-17-10-8-16(9-11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25)
InChIKeyJVYLYCCXKNXZNX-UHFFFAOYSA-N
XLogP4.95
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
2-N-(2-propan-2-yloxyphenyl)-4-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905145
4-N-(4-chlorophenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112903764
1-[4-[[3-(2-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967821
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
2-N-(3,4-difluorophenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905143
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905673
2-N-(3-chloro-4-methoxyphenyl)-4-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904305
4-N-(3-methoxyphenyl)-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112904627

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone (CID 112905111) is 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(C)C)n2)cc1.
What is the InChIKey of 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is JVYLYCCXKNXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(2)27-19-7-5-4-6-18(19)24-20-12-13-22-21(25-20)23-17-10-8-16(9-11-17)15(3)26/h4-14H,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).